p-Tolyl isothiocyanate

Base Information

• Chemical Name: p-Tolyl isothiocyanate
• CAS No.: 622-59-3
• Molecular Formula: C8H7NS
• Molecular Weight: 149.216
• Hs Code.: 29309090
• European Community (EC) Number: 210-745-5
• UNII: 43U6A59KGV
• DSSTox Substance ID: DTXSID50211240
• Nikkaji Number: J53.659H
• ChEMBL ID: CHEMBL4648542
• Mol file: 622-59-3.mol

Synonyms:p-Tolyl isothiocyanate;622-59-3;4-Methylphenyl isothiocyanate;1-Isothiocyanato-4-methylbenzene;4-Tolyl isothiocyanate;4-methylphenylisothiocyanate;Benzene, 1-isothiocyanato-4-methyl-;p-tolylisothiocyanate;ISOTHIOCYANIC ACID, 4-TOLYL ESTER;4-Tolylisothiocyanate;Isothiocyanic acid, p-tolyl ester;Isothiocyanic Acid p-Tolyl Ester;1-isothiocyanato-4-methyl-benzene;EINECS 210-745-5;BRN 0386032;43U6A59KGV;4-12-00-01938 (Beilstein Handbook Reference);4methylphenyl isothiocyanate;p-Methylphenyl isothiocyanate;UNII-43U6A59KGV;p-Tolyl isothiocyanate, 97%;SCHEMBL332260;4-methyl phenyl isothiocyanate;CHEMBL4648542;4-methyl-1-isothiocyanatobenzene;DTXSID50211240;p-MethylphenylsenfA paragraph signl;BBL008372;MFCD00004813;STL163641;AKOS000212246;BP-12931;LS-86442;VS-01891;FT-0618856;I0393;EN300-18201;D91139;A833681;J-802145;J-802283

Chemical Property of p-Tolyl isothiocyanate

Chemical Property:

• Appearance/Colour: Clear light yellow liquid after melting
• Vapor Pressure: 0.0706mmHg at 25°C
• Melting Point: 25-26 °C(lit.)
• Refractive Index: n20/D 1.6345(lit.)
• Boiling Point: 237 °C at 760 mmHg
• Flash Point: 100.5 °C
• PSA: 44.45000
• Density: 1.02 g/cm³
• LogP: 2.72930
• Storage Temp.: Store below +30°C.
• Sensitive.: Moisture Sensitive
• Water Solubility.: MAY DECOMPOSE
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 149.02992040
• Heavy Atom Count: 10
• Complexity: 141

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-MethylphenylIsothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T,Xn
• Hazard Codes: Xn,T
• Statements: 36/37/38-42-42/43-23/24/25
• Safety Statements: 22-26-36-45-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)N=C=S
• Uses: p-Tolyl isothiocyanate has been used in the preparation of 6-[1-amino-3-(p-tolyl)-thiourea]-2-ethylbenzo[de]isoquinoline-1,3-dione. It is used as capping agent to cap the N-terminal ends of polypeptide. It is also used as pharmaceutical intermediate. p-Tolyl isothiocyanate has been used:in the preparation of 6-[1-amino-3-(p-tolyl)-thiourea]-2-ethylbenzo[de]isoquinoline-1,3-dioneas capping agent to cap the N-terminal ends of polypeptides

Technology Process of p-Tolyl isothiocyanate

There total 102 articles about p-Tolyl isothiocyanate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 99.0%

carbon disulfide (75-15-0,12122-00-8) + p-toluidine (106-49-0,12221-03-3) → 1-isothiocyanato-4-methylbenzene (622-59-3)

Guidance literature:

carbon disulfide; p-toluidine; With potassium carbonate; In water; at 20 ℃;

With sodium persulfate; In water; at 20 ℃; for 1h;

DOI:10.1016/j.bmcl.2020.127409

Reference yield: 99.0%

carbon disulfide (75-15-0,12122-00-8) + p-toluidine hydrochloride (540-23-8) → 1-isothiocyanato-4-methylbenzene (622-59-3)

Guidance literature:

p-toluidine hydrochloride; With potassium carbonate; In water; at 20 ℃; for 0.25h;

carbon disulfide; In water; at 20 ℃; for 3h; Enzymatic reaction;

With 1,3,5-trichloro-2,4,6-triazine; In dichloromethane; water; at 0 ℃; for 3h;

DOI:10.1016/j.ejmech.2014.10.054

Reference yield: 98.0%

C8H8NS2(1-) → 1-isothiocyanato-4-methylbenzene (622-59-3)

Guidance literature:

With iron(III) chloride; sodium acetate; In acetone; at 20 ℃; for 2h;

DOI:10.1080/10426507.2020.1716755

upstream raw materials:

carbon disulfide

N-(p-tolyl)-P,P,P-triphenylphosphine imide

acetophenone oxime

p-methylphenylthiourea

Downstream raw materials:

N-(4-Methylphenyl)-N',N'-(pentane-1,5-diyl)thiourea

N-(4-methylphenyl)-N'-(2-pyridyl)thiourea

N-(5-methyl-2-pyridyl)-N'-(p-tolyl)-thiourea

1-(5-chloro-pyridin-2-yl)-3-p-tolyl-thiourea

Refernces

• 1、 Srivastava, Nitin. "Tetrabutylammonium Iodide/I2 Mediated Convenient and Green Synthesis of Substituted Organic Isothiocyanates". . p. 562 - 570. Retrieved 2021/10/07.
• 2、 An, Zhenyu,Liu, Yafeng,Ren, Yi,Wang, Ting,Yan, Rulong. "A catalyst-free method for the synthesis of 1,4,2-dithiazoles from isothiocyanates and hydroxylamine triflic acid salts". supporting information. p. 6206 - 6209. Retrieved 2021/07/28.